Information card for entry 4106100

Structure parameters

• Formula: C32 H33 Cl N4 Ni
• Calculated formula: C32 H33 Cl N4 Ni
• SMILES: [Ni]1(Cl)([N](c2ccccc2N1c1ccccc1c1ccccc1)(C)C)([n]1ccc(cc1)C)[n]1ccc(cc1)C
• Title of publication: A Structure-Activity Study of Ni-Catalyzed Alkyl-Alkyl Kumada Coupling. Improved Catalysts for Coupling of Secondary Alkyl Halides
• Authors of publication: Peng Ren; Oleg Vechorkin; Kim von Allmen; Rosario Scopelliti; Xile Hu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 7084 - 7095
• a: 11.3515 ± 0.0005 Å
• b: 13.3682 ± 0.0012 Å
• c: 19.724 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2993.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No